7-chloro-8-(4-chloro-3-fluorophenyl)-4-[(2S)-2-methyl-4-(prop-2-enoxymethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C25H25Cl2FN4O2S — CID 167020577

IUPAC7-chloro-8-(4-chloro-3-fluorophenyl)-4-[(2S)-2-methyl-4-(prop-2-enoxymethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESC=CCOCN1CCN(c2nc(=O)n3c4c(c(-c5ccc(Cl)c(F)c5)c(Cl)cc24)SCC3)[C@@H](C)C1
InChIInChI=1S/C25H25Cl2FN4O2S/c1-3-9-34-14-30-6-7-31(15(2)13-30)24-17-12-19(27)21(16-4-5-18(26)20(28)11-16)23-22(17)32(8-10-35-23)25(33)29-24/h3-5,11-12,15H,1,6-10,13-14H2,2H3/t15-/m0/s1
InChIKeyWTPGAJFAPCNILU-HNNXBMFYSA-N
MW535.47 g/mol
LogP5.29
Rot. Bonds6

About 7-chloro-8-(4-chloro-3-fluorophenyl)-4-[(2S)-2-methyl-4-(prop-2-enoxymethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

7-chloro-8-(4-chloro-3-fluorophenyl)-4-[(2S)-2-methyl-4-(prop-2-enoxymethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 167020577) has the molecular formula C25H25Cl2FN4O2S and a molecular weight of 535.47 g/mol. Its IUPAC name is 7-chloro-8-(4-chloro-3-fluorophenyl)-4-[(2S)-2-methyl-4-(prop-2-enoxymethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name7-chloro-8-(4-chloro-3-fluorophenyl)-4-[(2S)-2-methyl-4-(prop-2-enoxymethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID167020577
Molecular FormulaC25H25Cl2FN4O2S
Molecular Weight535.47 g/mol
Exact Mass534.11
IUPAC Name7-chloro-8-(4-chloro-3-fluorophenyl)-4-[(2S)-2-methyl-4-(prop-2-enoxymethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESC=CCOCN1CCN(c2nc(=O)n3c4c(c(-c5ccc(Cl)c(F)c5)c(Cl)cc24)SCC3)[C@@H](C)C1
InChIInChI=1S/C25H25Cl2FN4O2S/c1-3-9-34-14-30-6-7-31(15(2)13-30)24-17-12-19(27)21(16-4-5-18(26)20(28)11-16)23-22(17)32(8-10-35-23)25(33)29-24/h3-5,11-12,15H,1,6-10,13-14H2,2H3/t15-/m0/s1
InChIKeyWTPGAJFAPCNILU-HNNXBMFYSA-N
XLogP5.29
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.47
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-chloro-8-(4-chloro-3-fluorophenyl)-4-[(2S)-2-methyl-4-(prop-2-enoxymethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one with MolForge

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Related Compounds

7-chloro-8-(3,5-difluoro-2-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 156521240
7-chloro-8-[5-(difluoromethyl)-2-fluorophenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 156520772
7-chloro-8-(7-fluoro-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 156797629
7-chloro-4-[(2S)-4-[(E)-4-fluoropent-2-enoyl]-2-methylpiperazin-1-yl]-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 156520358
tert-butyl (3R)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
CID 164740166
7-chloro-8-(2,4-difluorophenyl)-4-[(2S)-4-[(E)-4-fluoropent-2-enoyl]-2-methylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 164739993
(12R)-7-chloro-8-(4-fluorophenyl)-12-methoxy-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 165098256
(12R)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156520547
(12R)-7-chloro-8-(2,4-difluorophenyl)-12-methoxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156520474
(12R)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-12-methoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156797397
(3R)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-(cyanomethyl)piperazine-1-carboxylic acid
CID 156506909
4-[(4aR,7aS)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;4-[(4aS,7aR)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 164984467

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-(4-chloro-3-fluorophenyl)-4-[(2S)-2-methyl-4-(prop-2-enoxymethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of 7-chloro-8-(4-chloro-3-fluorophenyl)-4-[(2S)-2-methyl-4-(prop-2-enoxymethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 167020577) is 7-chloro-8-(4-chloro-3-fluorophenyl)-4-[(2S)-2-methyl-4-(prop-2-enoxymethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.
What is the SMILES notation for 7-chloro-8-(4-chloro-3-fluorophenyl)-4-[(2S)-2-methyl-4-(prop-2-enoxymethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for 7-chloro-8-(4-chloro-3-fluorophenyl)-4-[(2S)-2-methyl-4-(prop-2-enoxymethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is C=CCOCN1CCN(c2nc(=O)n3c4c(c(-c5ccc(Cl)c(F)c5)c(Cl)cc24)SCC3)[C@@H](C)C1.
What is the InChIKey of 7-chloro-8-(4-chloro-3-fluorophenyl)-4-[(2S)-2-methyl-4-(prop-2-enoxymethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is WTPGAJFAPCNILU-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H25Cl2FN4O2S/c1-3-9-34-14-30-6-7-31(15(2)13-30)24-17-12-19(27)21(16-4-5-18(26)20(28)11-16)23-22(17)32(8-10-35-23)25(33)29-24/h3-5,11-12,15H,1,6-10,13-14H2,2H3/t15-/m0/s1.
What are the key properties of 7-chloro-8-(4-chloro-3-fluorophenyl)-4-[(2S)-2-methyl-4-(prop-2-enoxymethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
7-chloro-8-(4-chloro-3-fluorophenyl)-4-[(2S)-2-methyl-4-(prop-2-enoxymethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 535.47 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-(4-chloro-3-fluorophenyl)-4-[(2S)-2-methyl-4-(prop-2-enoxymethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 167020577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).